7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H20F3N3O — CID 22317404

IUPAC7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2
InChIInChI=1S/C24H20F3N3O/c1-2-5-16-11-21-22(12-19(16)24(25,26)27)30-23(31)13-20(29-21)17-7-3-6-15(10-17)18-8-4-9-28-14-18/h3-4,6-12,14H,2,5,13H2,1H3,(H,30,31)
InChIKeyLOENVROSRCBTJU-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.18
Rot. Bonds4

About 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317404) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317404
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2
InChIInChI=1S/C24H20F3N3O/c1-2-5-16-11-21-22(12-19(16)24(25,26)27)30-23(31)13-20(29-21)17-7-3-6-15(10-17)18-8-4-9-28-14-18/h3-4,6-12,14H,2,5,13H2,1H3,(H,30,31)
InChIKeyLOENVROSRCBTJU-UHFFFAOYSA-N
XLogP6.18
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317404) is 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CCCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnc3)c1)=N2.
What is the InChIKey of 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is LOENVROSRCBTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-2-5-16-11-21-22(12-19(16)24(25,26)27)30-23(31)13-20(29-21)17-7-3-6-15(10-17)18-8-4-9-28-14-18/h3-4,6-12,14H,2,5,13H2,1H3,(H,30,31).
What are the key properties of 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 423.44 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).